%chk=HCarb.chk %nprocshared=12 %mem=22GB #p opt=(noeigentest) iop(1/8=10) freq=noraman b3lyp/6-311G** nosymm scrf=(smd,solvent=butanone) Dimer 0 1 Al 1.62833700 12.04742200 2.35489400 N 1.24261300 12.64586200 0.35319700 O 3.29544000 11.61042200 1.94457800 O 0.39881000 10.58710900 1.99863100 O 1.02688200 13.58102500 2.97714200 C 2.48228400 13.31509900 -0.15151700 H 2.72369500 14.12022200 0.54812600 H 2.25817900 13.77861900 -1.11873900 C 3.65187900 12.38171300 -0.27974300 C 4.00852600 11.58937000 0.81489300 C 5.13465100 10.75106800 0.73886200 C 5.86366100 10.72320600 -0.44417900 H 6.73512500 10.07518200 -0.50190300 C 5.51679200 11.49540400 -1.55689000 C 4.40241500 12.32055400 -1.45270900 H 4.10618400 12.93618300 -2.29796300 C 0.92267200 11.51490600 -0.56212000 H 1.74280300 10.79521000 -0.50467500 H 0.88650100 11.89405500 -1.58886700 C -0.36729400 10.82247000 -0.23356600 C -0.57826900 10.32833900 1.03961600 C -1.71871400 9.62161200 1.40439900 C -2.67772000 9.42506700 0.41575600 H -3.57977100 8.87576800 0.66965800 C -2.52201900 9.92012700 -0.88087400 C -1.36052600 10.62203200 -1.18877800 H -1.21476100 11.01865800 -2.18874900 C 0.11221800 13.62364600 0.31284000 H -0.76789700 13.11976000 0.72181600 H -0.10116300 13.86320900 -0.73491800 C 0.38391000 14.87926600 1.08717100 C 0.82276100 14.77521800 2.40982800 C 1.05738500 15.94014100 3.16095300 C 0.83829400 17.17502900 2.56164900 H 1.02224300 18.07506200 3.14365500 C 0.40202100 17.30145500 1.23962200 C 0.18357700 16.13467200 0.51614500 H -0.14915100 16.19484600 -0.51688100 C -1.87485400 9.08705200 2.79884800 H -2.86276300 8.64544300 2.93459200 H -1.12883200 8.31157300 3.00144300 H -1.74354000 9.87565200 3.54575300 C 1.54304100 15.81786800 4.57703300 H 2.49856500 15.28609300 4.62028900 H 1.67430200 16.80177300 5.03268600 H 0.84018200 15.24456100 5.18874300 C 0.19852600 18.66137400 0.62227100 H -0.43715800 19.29299200 1.25000200 H 1.15128900 19.18578300 0.49493600 H -0.27136800 18.58152800 -0.36078500 C -3.59531700 9.69786800 -1.91325000 H -3.75105800 8.63016000 -2.09343300 H -4.55052800 10.11371500 -1.57979700 H -3.33439200 10.16770400 -2.86353500 C 5.52379600 9.92897200 1.93479300 H 5.66270900 10.56121400 2.81624300 H 4.74662700 9.20313700 2.19268300 H 6.45207900 9.38455100 1.74827800 C 6.32824500 11.42519600 -2.82519400 H 6.24663600 10.43980100 -3.29566100 H 5.99092100 12.16838200 -3.55141300 H 7.38976600 11.60377400 -2.62960900 O 3.14649300 9.97770800 5.24516300 C 2.32663400 10.21920200 4.39745500 O 1.75069000 9.20276300 3.64979800 O 1.81775500 11.34835400 4.06531800 C 2.28760100 7.88599200 3.69252200 C 2.25870400 7.32118500 2.29753200 H 1.67326000 7.27622800 4.36035700 O 1.13532200 7.68327200 1.49856500 C 2.43380000 8.15017600 1.10843900 H 2.53374400 6.27046200 2.24306500 H 2.83016300 7.70604000 0.20014800 H 2.59012100 9.21898900 1.22036600 H 3.30798100 7.91055900 4.07771100 H 4.02716483 10.08240104 4.87766267